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NCID-ZINC02046389

 MMsINC code: MMs02379848
Type: Neutral
Formula: C6H10O2
SMILES:   O1C=CCCC1CO
InChI:   InChI=1/C6H10O2/c7-5-6-3-1-2-4-8-6/h2,4,6-7H,1,3,5H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: 0.08604  SlogP: 0.6714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11369  Sterimol/B1: 2.65953  Sterimol/B2: 2.66051  Sterimol/B3: 3.06627
  Sterimol/B4: 4.88777  Sterimol/L: 9.75244 
 
 Surface and Volume Properties
  Accessible surface: 293.924  Positive charged surface: 208.247  Negative charged surface: 85.6775  Volume: 117.75
  Hydrophobic surface: 216.662  Hydrophilic surface: 77.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.